CAS RN: 1179362-69-6
3-(3-chloro-5-(trifluoroMethyl)pyridin-2-yl)-1,2,4-thiadiazol-5-aMine
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260223 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1179362-69-6
- Purity/Analytical Methods: >99.0%
1179362-69-6 / 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-thiadiazol-5-amine
3-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)-1,2,4-thiadiazol-5-amine | 3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1,2,4-thiadiazol-5-amine | 3-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-thiadiazol-5-amine
Basic Information
CAS
1179362-69-6
Multi CAS
Yes
Molecular Formula
C8H4ClF3N4S
Molecular Weight
280.660000
Exact Mass
279.979730
SMILES
C1=C(C=NC(=C1Cl)C2=NSC(=N2)N)C(F)(F)F
InChI
InChI=1S/C8H4ClF3N4S/c9-4-1-3(8(10,11)12)2-14-5(4)6-15-7(13)17-16-6/h1-2H,(H2,13,15,16)
InChIKey
VPFAQVZCBAMOQI-UHFFFAOYSA-N
Synonyms
3-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)-1,2,4-thiadiazol-5-amine
3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1,2,4-thiadiazol-5-amine
3-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-thiadiazol-5-amine
MFCD12547617
SCHEMBL20422814
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
57.56
TPSA
64.69
LogP / Solubility
WLOGP
2.85
MLOGP
2.52
XLogP3
2.5
Consensus LogP
2.62
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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![CAS 1179370-94-5 C-[5-(4-Chloro-phenyl)-[1,2,4]oxadiazol-3-yl]-methylamine hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB12482410.gif)
